LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-169-g4246fab500)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box

clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
units 		metal
atom_style 	spin
# atom_style 	spin/kk

dimension 	3
boundary 	p p p

# necessary for the serial algorithm (sametag)
atom_modify 	map array

lattice 	bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region 		box block 0.0 3.0 0.0 3.0 0.0 3.0
create_box 	1 box
Created orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995)
  1 by 1 by 1 MPI processor grid
create_atoms 	1 box
Created 54 atoms
  using lattice units in orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995)
  create_atoms CPU = 0.001 seconds

# setting mass, mag. moments, and interactions for bcc iron

mass		1 55.845
set 		group all spin 2.2 0.0 0.0 1.0
Setting atom values ...
WARNING: Set attribute spin is deprecated. Please use spin/atom instead. (src/set.cpp:268)
  54 settings made for spin
velocity 	all create 400 4928459 rot yes dist gaussian

pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff 	* * spin/exchange exchange 3.4 0.1 0.2171 1.841
pair_coeff 	* * spin/neel neel 4.0 0.02 0.0 1.841 0.0 0.0 1.0

neighbor 	0.1 bin
neigh_modify 	every 10 check yes delay 20

fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix             2 all langevin 200.0 200.0 0.1 48279
fix 		3 all langevin/spin 0.0 0.0 321
fix 		4 all nve/spin lattice moving
timestep	0.001

# compute and output options

compute 	out_mag    all spin
compute 	out_pe     all pe
compute 	out_ke     all ke
compute 	out_temp   all temp

variable 	emag      equal c_out_mag[5]
variable 	tmag      equal c_out_mag[6]

thermo_style    custom step time v_tmag temp v_emag ke pe etotal
thermo          200

run 		20000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042

@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin    Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 20 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.773367
  ghost atom cutoff = 5.773367
  binsize = 2.8866835, bins = 3 3 3
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair eam/alloy, perpetual, half/full from (2)
      attributes: half, newton on, cut 5.7733670002446
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair spin/exchange, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (3) pair spin/neel, perpetual, copy from (2)
      attributes: full, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 6.008 | 6.008 | 6.008 Mbytes
   Step          Time          v_tmag          Temp          v_emag         KinEng         PotEng         TotEng    
         0   0              1.4336203e-31  400.01433     -22.021022      2.7404132     -253.14103     -250.40061    
       200   0.2            0.26275543     188.91786     -21.983513      1.2942362     -251.94911     -250.65488    
       400   0.4            0.56095049     204.95947     -21.977046      1.4041338     -251.914       -250.50987    
       600   0.6            0.81480981     203.28763     -21.98548       1.3926804     -251.88478     -250.4921     
       800   0.8            0.97590428     184.8694      -21.974142      1.266501      -251.73716     -250.47066    
      1000   1              1.1324742      184.65547     -21.986309      1.2650354     -252.03248     -250.76744    
      1200   1.2            1.5284342      207.55788     -21.974821      1.421935      -251.7769      -250.35497    
      1400   1.4            1.8310776      220.75396     -21.979994      1.5123385     -251.93989     -250.42755    
      1600   1.6            2.2057174      236.04272     -21.973951      1.6170785     -251.98625     -250.36917    
      1800   1.8            2.7760928      195.92697     -21.96808       1.3422541     -251.7495      -250.40725    
      2000   2              3.2171354      161.33811     -21.975129      1.1052932     -251.86337     -250.75808    
      2200   2.2            3.8284998      193.21861     -21.968067      1.3236997     -251.86609     -250.54239    
      2400   2.4            4.4109629      203.79368     -21.971813      1.3961472     -251.92264     -250.52649    
      2600   2.6            4.5056291      200.81431     -21.960649      1.3757362     -251.80976     -250.43403    
      2800   2.8            4.6221125      185.57027     -21.972664      1.2713025     -252.0384      -250.76709    
      3000   3              4.9059897      216.00877     -21.966875      1.4798302     -252.13406     -250.65423    
      3200   3.2            5.3958965      152.77626     -21.956779      1.0466377     -251.66        -250.61337    
      3400   3.4            5.9881406      170.70538     -21.964189      1.1694663     -251.9061      -250.73663    
      3600   3.6            6.134982       210.99981     -21.945137      1.4455149     -251.75025     -250.30474    
      3800   3.8            6.5940545      239.12527     -21.953159      1.6381964     -251.90813     -250.26993    
      4000   4              6.9355034      181.99614     -21.938591      1.2468169     -251.59724     -250.35043    
      4200   4.2            7.3712919      242.52183     -21.932318      1.6614656     -251.71104     -250.04957    
      4400   4.4            7.5924709      164.34328     -21.942361      1.1258809     -251.64032     -250.51444    
      4600   4.6            8.1833481      205.94973     -21.941491      1.4109179     -251.57627     -250.16536    
      4800   4.8            8.40416        169.96914     -21.945774      1.1644225     -251.87887     -250.71444    
      5000   5              8.4422416      189.79518     -21.94955       1.3002465     -251.80055     -250.50031    
      5200   5.2            8.3667008      195.86473     -21.934302      1.3418277     -251.64678     -250.30495    
      5400   5.4            8.7075519      204.82319     -21.947339      1.4032002     -251.85712     -250.45392    
      5600   5.6            8.6582399      191.25854     -21.933614      1.3102717     -251.51648     -250.2062     
      5800   5.8            8.896287       180.44446     -21.923523      1.2361867     -251.68003     -250.44384    
      6000   6              9.1379808      248.49596     -21.938845      1.7023931     -251.84502     -250.14263    
      6200   6.2            8.9724294      181.67979     -21.939567      1.2446497     -251.81639     -250.57174    
      6400   6.4            8.7735241      198.31668     -21.952115      1.3586255     -251.97841     -250.61979    
      6600   6.6            9.0394523      218.6735      -21.934717      1.4980857     -251.85133     -250.35325    
      6800   6.8            9.5779186      203.83536     -21.937873      1.3964328     -251.98448     -250.58804    
      7000   7              9.7893273      185.56096     -21.949319      1.2712387     -252.09057     -250.81934    
      7200   7.2            9.5292481      205.53224     -21.936466      1.4080577     -251.98037     -250.57231    
      7400   7.4            9.7369072      200.76528     -21.944609      1.3754003     -251.88128     -250.50588    
      7600   7.6            9.9385522      217.68239     -21.920768      1.4912959     -251.6169      -250.1256     
      7800   7.8            9.8656638      219.17274     -21.92302       1.5015059     -251.50189     -250.00039    
      8000   8              9.2380618      264.13229     -21.936112      1.8095143     -251.71532     -249.9058     
      8200   8.2            9.3384949      239.58029     -21.941834      1.6413137     -251.73551     -250.0942     
      8400   8.4            9.1684312      207.27974     -21.938426      1.4200295     -251.59062     -250.17059    
      8600   8.6            8.8407032      200.79452     -21.933328      1.3756006     -251.48006     -250.10446    
      8800   8.8            8.84683        218.44316     -21.949738      1.4965077     -251.92925     -250.43275    
      9000   9              9.0686442      216.06373     -21.942255      1.4802067     -251.79797     -250.31776    
      9200   9.2            9.2783597      187.56662     -21.93374       1.2849791     -251.87884     -250.59386    
      9400   9.4            9.2794158      203.78139     -21.955284      1.396063      -252.09328     -250.69722    
      9600   9.6            9.3563189      196.15871     -21.948544      1.3438417     -251.85685     -250.51301    
      9800   9.8            9.6458819      215.38334     -21.94895       1.4755455     -251.92219     -250.44665    
     10000   10             9.5073837      178.61601     -21.955281      1.2236604     -251.97306     -250.7494     
     10200   10.2           9.3510908      185.21136     -21.94749       1.2688437     -251.83233     -250.56349    
     10400   10.4           9.8171891      194.92192     -21.945394      1.3353687     -251.86067     -250.5253     
     10600   10.6           9.5996138      213.90302     -21.945461      1.4654042     -251.72508     -250.25968    
     10800   10.8           9.8602813      208.57912     -21.936736      1.4289312     -251.55778     -250.12885    
     11000   11             10.652287      202.88507     -21.933085      1.3899225     -251.69631     -250.30639    
     11200   11.2           10.413298      171.86972     -21.919711      1.1774429     -251.16232     -249.98488    
     11400   11.4           10.589727      179.33897     -21.927537      1.2286132     -251.65266     -250.42405    
     11600   11.6           11.099271      176.43012     -21.925025      1.2086853     -251.65796     -250.44927    
     11800   11.8           11.49558       216.78529     -21.935923      1.48515       -251.51958     -250.03443    
     12000   12             11.190687      206.45545     -21.941866      1.4143824     -251.55494     -250.14055    
     12200   12.2           11.372777      216.26373     -21.934028      1.4815769     -251.75482     -250.27324    
     12400   12.4           11.303952      218.67625     -21.928577      1.4981046     -251.73908     -250.24098    
     12600   12.6           11.065605      188.25083     -21.925979      1.2896665     -251.49808     -250.20841    
     12800   12.8           11.289265      209.423       -21.933529      1.4347125     -251.85142     -250.41671    
     13000   13             11.412931      148.86392     -21.93732       1.0198351     -251.88347     -250.86364    
     13200   13.2           11.677538      187.03356     -21.923919      1.2813272     -251.52124     -250.23991    
     13400   13.4           12.451801      237.44268     -21.93385       1.6266694     -251.70112     -250.07445    
     13600   13.6           12.981208      196.47947     -21.926751      1.3460391     -251.80509     -250.45905    
     13800   13.8           13.301789      191.61721     -21.921891      1.3127288     -251.85541     -250.54268    
     14000   14             13.726635      212.61693     -21.922086      1.4565934     -252.06804     -250.61145    
     14200   14.2           13.715662      197.51397     -21.915949      1.3531263     -251.71314     -250.36002    
     14400   14.4           13.340257      210.15601     -21.927197      1.4397342     -251.73271     -250.29297    
     14600   14.6           14.118672      175.1782      -21.923635      1.2001087     -251.54286     -250.34275    
     14800   14.8           14.52801       211.5541      -21.919371      1.4493122     -251.74119     -250.29188    
     15000   15             14.522566      207.59406     -21.919623      1.4221828     -251.74192     -250.31974    
     15200   15.2           15.1446        191.32404     -21.902291      1.3107204     -251.52754     -250.21682    
     15400   15.4           15.815481      160.35385     -21.918453      1.0985502     -251.75506     -250.65651    
     15600   15.6           16.942896      211.32891     -21.89554       1.4477695     -251.42064     -249.97287    
     15800   15.8           17.339057      213.03178     -21.903747      1.4594355     -251.5815      -250.12207    
     16000   16             17.610695      211.72009     -21.899083      1.4504494     -251.51043     -250.05998    
     16200   16.2           18.352293      236.99887     -21.9043        1.623629      -251.79466     -250.17103    
     16400   16.4           17.898896      208.62272     -21.904247      1.42923       -251.66653     -250.2373     
     16600   16.6           18.005606      169.07581     -21.910252      1.1583025     -251.84184     -250.68353    
     16800   16.8           18.884686      198.75251     -21.900417      1.3616113     -251.8573      -250.49569    
     17000   17             19.454235      182.70172     -21.904544      1.2516507     -251.66187     -250.41021    
     17200   17.2           19.497759      157.47203     -21.904461      1.0788075     -251.88582     -250.80701    
     17400   17.4           19.470705      215.43531     -21.887158      1.4759016     -251.82426     -250.34836    
     17600   17.6           19.553888      212.82066     -21.89372       1.4579892     -251.79955     -250.34157    
     17800   17.8           19.646117      236.85339     -21.8983        1.6226323     -251.75304     -250.13041    
     18000   18             20.205554      253.85283     -21.909061      1.7390919     -251.84228     -250.10319    
     18200   18.2           20.065135      233.11058     -21.882631      1.5969911     -251.54972     -249.95273    
     18400   18.4           20.76763       209.7018      -21.895306      1.4366225     -251.79971     -250.36309    
     18600   18.6           21.369833      214.39422     -21.882332      1.4687693     -251.53344     -250.06467    
     18800   18.8           21.939164      216.25928     -21.89097       1.4815464     -251.82112     -250.33958    
     19000   19             22.817363      215.27695     -21.882698      1.4748166     -251.82572     -250.3509     
     19200   19.2           23.705114      182.22745     -21.879076      1.2484016     -251.43044     -250.18204    
     19400   19.4           23.441248      222.83743     -21.879144      1.5266119     -251.76376     -250.23715    
     19600   19.6           23.435558      218.16026     -21.86114       1.4945696     -251.59729     -250.10272    
     19800   19.8           24.074607      222.78958     -21.87264       1.5262841     -251.7863      -250.26001    
     20000   20             23.618814      222.44332     -21.870985      1.5239119     -251.37299     -249.84908    
Loop time of 22.6158 on 1 procs for 20000 steps with 54 atoms

Performance: 76.407 ns/day, 0.314 hours/ns, 884.338 timesteps/s, 47.754 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9116     | 8.9116     | 8.9116     |   0.0 | 39.40
Neigh   | 0.26535    | 0.26535    | 0.26535    |   0.0 |  1.17
Comm    | 0.65637    | 0.65637    | 0.65637    |   0.0 |  2.90
Output  | 0.0036141  | 0.0036141  | 0.0036141  |   0.0 |  0.02
Modify  | 12.725     | 12.725     | 12.725     |   0.0 | 56.26
Other   |            | 0.05425    |            |       |  0.24

Nlocal:             54 ave          54 max          54 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            632 ave         632 max         632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1677 ave        1677 max        1677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:         3354 ave        3354 max        3354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3354
Ave neighs/atom = 62.111111
Neighbor list builds = 1000
Dangerous builds = 1000
Total wall time: 0:00:22
